4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H35NO3 — CID 17241932

About 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241932) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17241932
• Molecular Formula: C27H35NO3
• Molecular Weight: 421.58 g/mol
• Exact Mass: 421.26
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)c(OC)c1)N2
• InChI: InChI=1S/C27H35NO3/c1-4-5-6-7-8-16-31-20-13-14-24-23(18-20)21-10-9-11-22(21)27(28-24)19-12-15-25(29-2)26(17-19)30-3/h9-10,12-15,17-18,21-22,27-28H,4-8,11,16H2,1-3H3
• InChIKey: ANHSZHAHVMHFOW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.58
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241932) is 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)c(OC)c1)N2.

What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is ANHSZHAHVMHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-4-5-6-7-8-16-31-20-13-14-24-23(18-20)21-10-9-11-22(21)27(28-24)19-12-15-25(29-2)26(17-19)30-3/h9-10,12-15,17-18,21-22,27-28H,4-8,11,16H2,1-3H3.

What are the key properties of 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 421.58 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).